REMARK Name = BDB006133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.658 0.214 -0.201 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -3.818 1.611 -0.709 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -2.612 2.153 -1.219 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -2.381 3.284 -1.614 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -1.671 1.057 -1.148 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.409 0.869 -1.509 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 -0.166 -0.416 -1.129 0.00 0.00 -0.267 N ATOM 8 C LIG 1 -1.282 -1.053 -0.590 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -2.248 -0.070 -0.579 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -5.350 -1.914 1.091 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.502 -0.974 1.907 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -3.715 0.045 1.312 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.991 0.913 2.162 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.026 0.770 3.550 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.792 -0.239 4.117 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.838 -0.422 5.827 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.528 -1.102 3.308 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -5.106 2.203 -0.856 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -5.513 2.908 -2.013 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -4.694 3.031 -3.273 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -6.788 3.511 -2.047 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -7.680 3.381 -0.987 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -7.302 2.644 0.124 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -8.397 2.458 1.439 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -6.035 2.061 0.190 0.00 0.00 +0.043 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 -1.391 -2.479 -0.125 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -1.393 -3.469 -1.288 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -0.379 -2.854 0.952 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 1.175 -0.933 -1.359 0.00 0.00 +0.147 C BRANCH 29 30 ATOM 30 C LIG 1 2.179 -0.569 -0.246 0.00 0.00 +0.013 C ATOM 31 C LIG 1 3.347 -1.576 -0.261 0.00 0.00 +0.024 C ATOM 32 C LIG 1 4.605 -1.012 0.390 0.00 0.00 +0.109 C ATOM 33 N LIG 1 5.063 0.198 -0.293 0.00 0.00 -0.286 N ATOM 34 C LIG 1 6.396 0.543 -0.464 0.00 0.00 +0.302 C ATOM 35 N LIG 1 7.266 -0.154 0.340 0.00 0.00 -0.297 N ATOM 36 H LIG 1 6.879 -0.328 1.255 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 6.767 1.402 -1.258 0.00 0.00 -0.253 OA ATOM 38 C LIG 1 4.060 0.982 -1.009 0.00 0.00 +0.109 C ATOM 39 C LIG 1 2.691 0.884 -0.344 0.00 0.00 +0.024 C BRANCH 35 40 ATOM 40 C LIG 1 8.699 0.118 0.300 0.00 0.00 +0.068 C ATOM 41 C LIG 1 9.381 -0.501 1.518 0.00 0.00 +0.027 C ATOM 42 C LIG 1 9.331 -0.429 -0.981 0.00 0.00 +0.027 C ENDBRANCH 35 40 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6